Geometry & MOs

Info

ID:

229864

PubChem CID:

87569389

Reduced:

N3Cl4O14C56H83 (1)

Stoich.:

A3B4C14D56E83 (1)

Weight, g/mol:

528.151738

ΔHf, kcal/mol:

-663.56

Dipole, Da:

9.84

IP(EA), eV:

 -8.88(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(Z)-pent-1-enyl]thiophen-2-yl]pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations